Molecule card · MolClass #42083
24793963
24793963: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24793963Mitochondrial Fusion · compound_name
- MolClass ID
- 42083
- InChIKey
- KWBSPFVDEQNNLW-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ncnc(c1[N+](=O)[O-])Sc2ncccn2
- Standard InChI
- InChI=1S/C8H6N6O2S/c9-6-5(14(15)16)7(13-4-12-6)17-8-10-2-1-3-11-8/h1-4H,(H2,9,12,13)
- Stored Murcko scaffold
- n1cnc(Sc2ncccn2)cc1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 24795797#42231
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.47
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24793963